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Record W2339730738 · doi:10.1021/acs.jpca.6b01655

A New Allotrope of Nitrogen as High-Energy Density Material

2016· article· en· W2339730738 on OpenAlex

Why this work is in the frame

A frame that forgets how it found something cannot be audited. These are the routes that admitted this work.

affAt least one author lists a Canadian institution in the pinned OpenAlex snapshot.
fundA Canadian funder is recorded on the work.

Bibliographic record

VenueThe Journal of Physical Chemistry A · 2016
Typearticle
Languageen
FieldPhysics and Astronomy
TopicAdvanced Chemical Physics Studies
Canadian institutionsCanadian Light Source (Canada)University of Saskatchewan
FundersNatural Sciences and Engineering Research Council of CanadaNational Natural Science Foundation of China
KeywordsMetadynamicsIntermolecular forceChemical physicsMoleculeMetastabilityIonic bondingCrystal (programming language)Materials scienceCrystal structure predictionLattice energyCrystal structureNitrogenEnergetic materialDissociation (chemistry)Kinetic energyCrystallographyChemistryMolecular dynamicsComputational chemistryPhysical chemistryOrganic chemistryIonPhysics

Abstract

fetched live from OpenAlex

A new allotrope of nitrogen in which the atoms are connected to form a novel N6 molecule is predicted to exist at ambient conditions. The N6 molecule is a charge-transfer complex with an open-chain structure containing both single and triple bonds. The charge transfer induces ionic characteristics in the intermolecular interactions and leads to a much higher cohesive energy for the predicted crystal compared to solid N2. The N6 solid is also more stable than a previously reported polymeric solid of nitrogen. Because of the kinetic stability of the molecules and strong intermolecular interactions, the N6 crystal is shown by metadynamics simulations to be dynamically stable around room temperature and to only dissociate to N2 molecules above 700 K. The N6 crystal can likely be synthesized under high-pressure high-temperature conditions, and the considerable metastability may allow for an ambient-pressure recovery of the crystal. Because of the large energy difference between the single and triple bonds, the dissociation of the N6 crystal is expected to release a large amount of energy, placing it among the most efficient energy materials known today.

Fetched live from OpenAlex and de-inverted. Abstracts are not stored in this database: the inverted indexes are 8.6 GB of the frame’s 9.3 GB of text, and the host has 13 GB free.

Full frame distilled prediction

Teacher imitation

Not calibrated prevalence, not ground truth. Human validation pending. Learned from the 10,348 direct Codex labels and 10,348 direct Gemma labels. Candidate is the union of thresholded teacher heads; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels or direct frontier model labels.

metaresearch head score (Codex)0.000
metaresearch head score (Gemma)0.000
Version: codex-gemma-dda1882f352aValidation status: machine_predicted_unvalidated
Candidate categoriesnone
Consensus categoriesnone
DomainCandidate signal: none · Consensus signal: none
Study designCandidate signal: Bench or experimental · Consensus signal: Bench or experimental
GenreCandidate signal: Empirical · Consensus signal: Empirical
Teacher disagreement score0.355
Threshold uncertainty score0.332

Codex and Gemma teacher scores by category

CategoryCodexGemma
Metaresearch0.0000.000
Meta-epidemiology (narrow)0.0000.000
Meta-epidemiology (broad)0.0000.000
Bibliometrics0.0000.000
Science and technology studies0.0000.000
Scholarly communication0.0000.000
Open science0.0000.000
Research integrity0.0000.000
Insufficient payload (model declined to judge)0.0000.000

Machine scores (provisional)

The two teacher heads of the student model, read on this work. A score orders the frame for review; it never asserts a category, and the validation status ships verbatim with every row.

Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.

Opus teacher head0.005
GPT teacher head0.217
Teacher spread0.212 · how far apart the two teachers sit on this one work
Validation statusscore_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from it